7-benzyl-4-methyl-5-phenylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine

C20H18N4S — CID 71524579

IUPAC7-benzyl-4-methyl-5-phenylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1nc(N)nc2c1c(Sc1ccccc1)cn2Cc1ccccc1
InChIInChI=1S/C20H18N4S/c1-14-18-17(25-16-10-6-3-7-11-16)13-24(19(18)23-20(21)22-14)12-15-8-4-2-5-9-15/h2-11,13H,12H2,1H3,(H2,21,22,23)
InChIKeyTVPRMIGRUBENJX-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.52
Rot. Bonds4

About 7-benzyl-4-methyl-5-phenylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine

7-benzyl-4-methyl-5-phenylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 71524579) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 7-benzyl-4-methyl-5-phenylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-benzyl-4-methyl-5-phenylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID71524579
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name7-benzyl-4-methyl-5-phenylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1nc(N)nc2c1c(Sc1ccccc1)cn2Cc1ccccc1
InChIInChI=1S/C20H18N4S/c1-14-18-17(25-16-10-6-3-7-11-16)13-24(19(18)23-20(21)22-14)12-15-8-4-2-5-9-15/h2-11,13H,12H2,1H3,(H2,21,22,23)
InChIKeyTVPRMIGRUBENJX-UHFFFAOYSA-N
XLogP4.52
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-benzyl-5,6-dimethyl-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 3000181
Cgp-62464
CID 354471
12-Benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190904
9-benzyl-6-(benzylthio)-9H-purin-2-amine
CID 238161
9-[(4-Fluorophenyl)methyl]-6-phenylsulfanylpurine
CID 11175093
9-Benzyl-6-(4-fluorophenyl)sulfanylpurine
CID 11336624
9-Benzyl-6-phenylsulfanylpurine
CID 11347708
N-benzyl-7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4896989
N'-(7-benzyl-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N,N-dimethylpropane-1,3-diamine
CID 4899869
N'-(7-benzyl-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N,N-dimethylethane-1,2-diamine
CID 4906255
N'-[5,6-dimethyl-7-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylpropane-1,3-diamine
CID 8072795
4-Amino-7-benzyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide
CID 3006449

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-4-methyl-5-phenylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-benzyl-4-methyl-5-phenylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine (CID 71524579) is 7-benzyl-4-methyl-5-phenylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-benzyl-4-methyl-5-phenylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-benzyl-4-methyl-5-phenylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine is Cc1nc(N)nc2c1c(Sc1ccccc1)cn2Cc1ccccc1.
What is the InChIKey of 7-benzyl-4-methyl-5-phenylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is TVPRMIGRUBENJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-14-18-17(25-16-10-6-3-7-11-16)13-24(19(18)23-20(21)22-14)12-15-8-4-2-5-9-15/h2-11,13H,12H2,1H3,(H2,21,22,23).
What are the key properties of 7-benzyl-4-methyl-5-phenylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine?
7-benzyl-4-methyl-5-phenylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 346.46 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-4-methyl-5-phenylsulfanylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 71524579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).